Year 2001
Zoltán Cziprián

Simulation software development for material balance calculations in reacting systems

The aim of this work was to develop a simulation software tool that can be used as a framework for specific process simulations. The developed simulator offers a framework for other research projects, and it is not intended to be a sophisticated chemical simulator. In this way, various chemical, mineral and metallurgical process simulation-related research projects carried out at the Helsinki University of Technology could share and extend the source code of the same framework.

The general structure of chemical process simulators is reviewed in the beginning of the literature part. The basic material and energy balance calculation theory is then presented. The two main flowsheet solving methods, namely the sequential-modular and equation-oriented strategies are compared. The sequential-modular strategy is presented in more detail because it has been used in the simulator implementation. Solution algorithms for steady state material balance calculations are presented in more detail, with special emphasis on reacting systems.

The design and implementation of the simulation software are presented in the experimental part. The software architecture and main parts of the graphical user interface are presented in detail. The structure and implementation of the chemical database are also briefly presented. The implemented dynamic and steady state flowsheet solver routines are discussed.

All the basic unit models described in the material balance section of the literature part are implemented in the simulator. As implementation of the unit models and flowsheet solvers is based exactly on the equations and methods presented in the literature part, the equations describing the unit models are not repeated in the experimental part. However, the elementary energy balance calculation theory is presented in the literature part, the simulator does not include energy balancing, which is the subject of later developments.

The accuracy of the developed simulator is evaluated using three case studies. The copper heap leaching case study is based on real plant data and illustrates the dynamic simulation capabilities of the simulator. Two steady-state material balance calculation examples illustrate the accuracy of the solution algorithms under several different conditions. The steady state case studies are based on textbooks, and the calculated results are compared with those obtained for the same flowsheets using two commercial simulation software packages.

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